4-[4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-fluoropyridine

C17H9Cl2FN4S — CID 141277951

IUPAC4-[4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-fluoropyridine
SMILESFc1cc(-c2cc(-c3ccc(Cl)cc3Cl)c(-c3ncn[nH]3)s2)ccn1
InChIInChI=1S/C17H9Cl2FN4S/c18-10-1-2-11(13(19)6-10)12-7-14(9-3-4-21-15(20)5-9)25-16(12)17-22-8-23-24-17/h1-8H,(H,22,23,24)
InChIKeySWCIFZLNFFLEBK-UHFFFAOYSA-N
MW391.26 g/mol
LogP5.71
Rot. Bonds3

About 4-[4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-fluoropyridine

4-[4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-fluoropyridine (PubChem CID 141277951) has the molecular formula C17H9Cl2FN4S and a molecular weight of 391.26 g/mol. Its IUPAC name is 4-[4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-fluoropyridine.

Molecular Properties

Compound Name4-[4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-fluoropyridine
PubChem CID141277951
Molecular FormulaC17H9Cl2FN4S
Molecular Weight391.26 g/mol
Exact Mass389.99
IUPAC Name4-[4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-fluoropyridine
SMILESFc1cc(-c2cc(-c3ccc(Cl)cc3Cl)c(-c3ncn[nH]3)s2)ccn1
InChIInChI=1S/C17H9Cl2FN4S/c18-10-1-2-11(13(19)6-10)12-7-14(9-3-4-21-15(20)5-9)25-16(12)17-22-8-23-24-17/h1-8H,(H,22,23,24)
InChIKeySWCIFZLNFFLEBK-UHFFFAOYSA-N
XLogP5.71
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.26
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-fluoropyridine?
The IUPAC name of 4-[4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-fluoropyridine (CID 141277951) is 4-[4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-fluoropyridine.
What is the SMILES notation for 4-[4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-fluoropyridine?
The canonical SMILES for 4-[4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-fluoropyridine is Fc1cc(-c2cc(-c3ccc(Cl)cc3Cl)c(-c3ncn[nH]3)s2)ccn1.
What is the InChIKey of 4-[4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-fluoropyridine?
The InChIKey is SWCIFZLNFFLEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9Cl2FN4S/c18-10-1-2-11(13(19)6-10)12-7-14(9-3-4-21-15(20)5-9)25-16(12)17-22-8-23-24-17/h1-8H,(H,22,23,24).
What are the key properties of 4-[4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-fluoropyridine?
4-[4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-fluoropyridine has a molecular weight of 391.26 g/mol, XLogP of 5.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-fluoropyridine is sourced from PubChem (CID 141277951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).